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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Enabling Pulse-level Programming, Compilation, and Execution in XACC

Noisy gate-model quantum processing units (QPUs) are currently available from vendors over the cloud, and digital quantum programming approaches exist to run low-depth circuits on physical hardware. These digital representations are ultimately lowered to pulse-level instructions by vendor quantum control systems to affect unitary evolution representative of the submitted digital circuit. Vendors are beginning to open this pulse-level control system to the public via specified interfaces. Robust programming methodologies, software frameworks, and backend simulation technologies for this analog model of quantum computation will prove critical to advancing pulse-level control research and development. Prototypical use cases for this include error mitigation, optimal pulse control, and physics-inspired pulse construction. Here we present an extension to the XACC quantum-classical software framework that enables pulse-level programming for superconducting, gate-model quantum computers, and a novel, general, and extensible pulse-level simulation backend for XACC that scales on classical compute clusters via MPI. Our work enables custom backend Hamiltonian definitions and gate-level compilation to available pulses with a focus on performance and scalability. We end with a demonstration of this capability, and show how to use XACC for pertinent pulse-level programming tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Multi-Entity Simulation with CoSim Toolbox

Co-simulation is an analysis technique for linking multiple software models during runtime by facilitating data exchange and simulation time synchronization. There are numerous challenges when constructing an effective co-simulation including simulation tool installation, data management, and writing new models in a manner compatible with the co-simulation framework of choice. CoSim Toolbox is an integration of multiple pieces of software designed to make assembling such a co-simulation in HELICS easier. This report summarizes the existing capabilities of CoSim Toolbox and outlines future development plans.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument

Biological small-angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives ( i.e. the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. Further, the instrument is simulated with the McStas software package. The optimization process is driven by an evolutionary algorithm using McStas output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each McStas simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high-dimensional parameter space that is otherwise intractable; it allows the design of next-generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Evaluating Class 6 Delivery Truck Fuel Economy and Emissions Using Vehicle System Simulations for Conventional and Hybrid Powertrains and Co-Optima Fuel Blends

The US Department of Energy’s Co-Optimization of Engine and Fuels Initiative (Co-Optima) investigated how unique properties of bio-blendstocks considered within Co-Optima help address emissions challenges with mixing controlled compression ignition (i.e., conventional diesel combustion) and enable advanced compression ignition modes suitable for implementation in a diesel engine. Additionally, the potential synergies of these Co-Optima technologies in hybrid vehicle applications in the medium- and heavy-duty sector was also investigated. In this work, vehicles system were simulated using the Autonomie software tool for quantifying the benefits of Co-Optima engine technologies for medium-duty trucks. A Class 6 delivery truck with a 6.7 L diesel engine was used for simulations over representative real-world and certification drive cycles with four different powertrains to investigate fuel economy, criteria emissions, and performance. Comparisons were made between ultralow-sulfur diesel and a blend of 25% hexyl hexanoate with diesel. Model validation data were informed by 2019 model year Cummins ISB 6.7 L diesel engine maps and transient validation data in a pre-production hybrid configuration and a direct dyno coupled configuration with diesel fuel and a blend of 25% hexyl hexanoate with diesel.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2010

Xyce parallel electronic simulator design.

This document is the Xyce Circuit Simulator developer guide. Xyce has been designed from the 'ground up' to be a SPICE-compatible, distributed memory parallel circuit simulator. While it is in many respects a research code, Xyce is intended to be a production simulator. As such, having software quality engineering (SQE) procedures in place to insure a high level of code quality and robustness are essential. Version control, issue tracking customer support, C++ style guildlines and the Xyce release process are all described. The Xyce Parallel Electronic Simulator has been under development at Sandia since 1999. Historically, Xyce has mostly been funded by ASC, the original focus of Xyce development has primarily been related to circuits for nuclear weapons. However, this has not been the only focus and it is expected that the project will diversify. Like many ASC projects, Xyce is a group development effort, which involves a number of researchers, engineers, scientists, mathmaticians and computer scientists. In addition to diversity of background, it is to be expected on long term projects for there to be a certain amount of staff turnover, as people move on to different projects. As a result, it is very important that the project maintain high software quality standards. The point of this document is to formally document a number of the software quality practices followed by the Xyce team in one place. Also, it is hoped that this document will be a good source of information for new developers.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

A semi-continuum model on vibration frequency of silicon nanowires in <111> orientation

In this article, a new semi-continuum model is built to describe the fundamental vibration frequency of the silicon nanowires in <111> orientation. The Keating potential model and the discrete nature in the width and the thickness direction of the silicon nanowires in <111> orientation are applied in the new semi-continuum model. Based on the Keating model and the principle of conservation of energy, the vibration frequency of the silicon nanowires with the triangle, the rhombus, and the hexagon cross sections are derived. It is indicated that the calculation results based on this new model are accordant with the simulation results of the software based on molecular dynamics (MD).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Architecture for Quantum Time-dependent Circuits (ArQTIC) v1.0

ArQTiC is a domain-specific full-stack software package built for the dynamic simulations of materials on quantum computers. Its main contributions include providing a software library for high-level programming of such simulations on quantum computers, and providing post-processing capabilities that allow users to more efficiently analyze results from the quantum computer. Paired with the power to optimize and execute quantum circuits, ArQTiC opens the field of dynamic materials simulations on quantum computers to a broader community of scientists from a wider range of domain sciences, paving the way for accelerated progress towards physical quantum supremacy.

Bassman, Lindsay↗
DOE OSTI2012

Software Requirements Specification: Scenario bank for the storage of simulated epidemiological scenarios

North American Animal Disease Spread Model (NAADSM) and other epidemiological simulators are used to examine aspects of the impact of animal diseases, both foreign and endogenous. The inputs and results of these simulators are maintained in the form of files that can be stored in a repository for future reference. The primary goal of the proposed Scenario Bank system is to provide a common mechanism for archiving and retrieval of simulation data and subsequent analysis of that data. Secondary goals include providing support for a modeling work flow process with access restrictions, and serving as a platform where collaborators at different institutions can securely share files.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Thermal-mechanical modeling of deep borehole disposal of high-level radioactive waste.

Disposal of high-level radioactive waste, including spent nuclear fuel, in deep (3 to 5 km) boreholes is a potential option for safely isolating these wastes from the surface and near-surface environment. Existing drilling technology permits reliable and cost-effective construction of such deep boreholes. Conditions favorable for deep borehole disposal in crystalline basement rocks, including low permeability, high salinity, and geochemically reducing conditions, exist at depth in many locations, particularly in geologically stable continental regions. Isolation of waste depends, in part, on the effectiveness of borehole seals and potential alteration of permeability in the disturbed host rock surrounding the borehole. Coupled thermal-mechanical-hydrologic processes induced by heat from the radioactive waste may impact the disturbed zone near the borehole and borehole wall stability. Numerical simulations of the coupled thermal-mechanical response in the host rock surrounding the borehole were conducted with three software codes or combinations of software codes. Software codes used in the simulations were FEHM, JAS3D, Aria, and Adagio. Simulations were conducted for disposal of spent nuclear fuel assemblies and for the higher heat output of vitrified waste from the reprocessing of fuel. Simulations were also conducted for both isotropic and anisotropic ambient horizontal stress in the host rock. Physical, thermal, and mechanical properties representative of granite host rock at a depth of 4 km were used in the models. Simulation results indicate peak temperature increases at the borehole wall of about 30 C and 180 C for disposal of fuel assemblies and vitrified waste, respectively. Peak temperatures near the borehole occur within about 10 years and decline rapidly within a few hundred years and with distance. The host rock near the borehole is placed under additional compression. Peak mechanical stress is increased by about 15 MPa (above the assumed ambient isotropic stress of 100 MPa) at the borehole wall for the disposal of fuel assemblies and by about 90 MPa for vitrified waste. Simulated peak volumetric strain at the borehole wall is about 420 and 2600 microstrain for the disposal of fuel assemblies and vitrified waste, respectively. Stress and volumetric strain decline rapidly with distance from the borehole and with time. Simulated peak stress at and parallel to the borehole wall for the disposal of vitrified waste with anisotropic ambient horizontal stress is about 440 MPa, which likely exceeds the compressive strength of granite if unconfined by fluid pressure within the borehole. The relatively small simulated displacements and volumetric strain near the borehole suggest that software codes using a nondeforming grid provide an adequate approximation of mechanical deformation in the coupled thermal-mechanical model. Additional modeling is planned to incorporate the effects of hydrologic processes coupled to thermal transport and mechanical deformation in the host rock near the heated borehole.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Techno-Economic Analysis of an Intensified Integrated Gasification Combined Cycle (IGCC) Power Plant Featuring a Combined Membrane Reactor - Adsorptive Reactor (MR-AR) System

In this work, the novel concept of a combined membrane-adsorptive reactor sequence (MRAR) is developed and implemented in an Integrated Gasification Combined Cycle (IGCC) plant. This novel MR-AR IGCC plant is subsequently analyzed from an economic viewpoint through a techno-economic analysis (TEA) of the proposed plant. This novel design can achieve over 90% carbon capture without the use of a Dual-Stage Selexol unit. The resultant intensified design is more efficient from both an economic and power production perspective than the traditional IGCC plants with pre-combustion Carbon-Capture Storage (CCS) technology. The COMSOL software package is utilized to simulate the MR-AR sequence proposed in this work, and the UNISIM software (HoneywellTM) is used to create an intensified process flowsheet of the proposed MR-AR IGCC plant, which is subsequently heat-integrated. The TEA developed for the MR-AR IGCC power plant will be used to identify the extent of process intensification the proposed design has over the traditional IGCC plants with pre-combustion CCS. Furthermore, the results demonstrate a reduction in both the cost-of-electricity (COE) and in the capital cost of the proposed design over the baseline case.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Functional Mock-up Unit Export of EnergyPlus

The Functional Mock-up Unit Export of EnergyPlus is a software package that allows EnergyPlus to be exported as a Functional Mock-up Unit. This allows other software tools to run EnergyPlus as part of a larger simulation. To do so, the outside software needs to implement the Functional Mock-up interface standard (http://www.modelisar.com/), and be able to import Functional Mock-up Units for co-simulation.

Source record↗
DOE OSTI2015

SU-E-I-49: Simulation Study for Removing Scatter Radiation in Cesium-Iodine Based Flat Panel Detector System

Purpose: This study aims to identify the feasibility of a novel cesium-iodine (CsI)-based flat-panel detector (FPD) for removing scatter radiation in diagnostic radiology. Methods: The indirect FPD comprises three layers: a substrate, scintillation, and thin-film-transistor (TFT) layer. The TFT layer has a matrix structure with pixels. There are ineffective dimensions on the TFT layer, such as the voltage and data lines; therefore, we devised a new FPD system having net-like lead in the substrate layer, matching the ineffective area, to block the scatter radiation so that only primary X-rays could reach the effective dimension.To evaluate the performance of this new FPD system, we conducted a Monte Carlo simulation using MCNPX 2.6.0 software. Scatter fractions (SFs) were acquired using no grid, a parallel grid (8:1 grid ratio), and the new system, and the performances were compared.Two systems having different thicknesses of lead in the substrate layer—10 and 20μm—were simulated. Additionally, we examined the effects of different pixel sizes (153×153 and 163×163μm) on the image quality, while keeping the effective area of pixels constant (143×143μm). Results: In case of 10μm lead, the SFs of the new system (∼11%) were lower than those of the other system (∼27% with no grid, ∼16% with parallel grid) at 40kV. However, as the tube voltage increased, the SF of new system (∼19%) was higher than that of parallel grid (∼18%) at 120kV. In the case of 20μm lead, the SFs of the new system were lower than those of the other systems at all ranges of the tube voltage (40–120kV). Conclusion: The novel CsI-based FPD system for removing scatter radiation is feasible for improving the image contrast but must be optimized with respect to the lead thickness, considering the system’s purposes and the ranges of the tube voltage in diagnostic radiology. This study was supported by a grant(K1422651) from Institute of Health Science, Korea University.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

NetMOD Version 2.0 Mathematical Framework

NetMOD ( Net work M onitoring for O ptimal D etection) is a Java-based software package for conducting simulation of seismic, hydroacoustic and infrasonic networks. Network simulations have long been used to study network resilience to station outages and to determine where additional stations are needed to reduce monitoring thresholds. NetMOD makes use of geophysical models to determine the source characteristics, signal attenuation along the path between the source and station, and the performance and noise properties of the station. These geophysical models are combined to simulate the relative amplitudes of signal and noise that are observed at each of the stations. From these signal-to-noise ratios (SNR), the probabilities of signal detection at each station and event detection across the network of stations can be computed given a detection threshold. The purpose of this document is to clearly and comprehensively present the mathematical framework used by NetMOD, the software package developed by Sandia National Laboratories to assess the monitoring capability of ground-based sensor networks. Many of the NetMOD equations used for simulations are inherited from the NetSim network capability assessment package developed in the late 1980s by SAIC (Sereno et al., 1990).

58 GEOSCIENCES↗
DOE OSTI2021

Dynamics of Laterally Propagating Flames in X-Ray Bursts. II. Realistic Burning and Rotation

In this work, we continue to investigate two-dimensional laterally propagating flames in type I X-ray bursts using fully compressible hydrodynamics simulations. In the current study we relax previous approximations where we artificially boosted the flames. We now use more physically realistic reaction rates, thermal conductivities, and rotation rates, exploring the effects of neutron star rotation rate and thermal structure on the flame. We find that at lower rotation rates the flame becomes harder to ignite, whereas at higher rotation rates the nuclear burning is enhanced by increased confinement from the Coriolis force and the flame propagates steadily. At higher crustal temperatures, the flame moves more quickly and accelerates as it propagates through the atmosphere. If the temperature is too high, instead of a flame propagating across the surface the entire atmosphere burns uniformly. Our findings could have implications for the relationship between observed burst rise times and neutron star rotation and accretion rates. All of the software used for these simulations is freely available.

79 ASTRONOMY AND ASTROPHYSICS↗